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	hartrees
Energy at 0K	-575.916550
Energy at 298.15K	-575.924183
HF Energy	-575.916550
Nuclear repulsion energy	162.613778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3157	3059	26.65	32.74	0.07	0.13
2	A'	3131	3033	5.23	93.36	0.68	0.81
3	A'	3112	3015	12.19	149.88	0.58	0.74
4	A'	3044	2949	20.60	231.61	0.06	0.10
5	A'	1571	1522	11.66	3.18	0.62	0.77
6	A'	1557	1508	8.59	31.89	0.75	0.85
7	A'	1470	1424	7.96	4.45	0.44	0.61
8	A'	1279	1239	36.40	6.65	0.64	0.78
9	A'	1212	1174	35.17	2.88	0.72	0.84
10	A'	1088	1054	12.17	9.40	0.63	0.78
11	A'	878	851	12.68	8.33	0.67	0.81
12	A'	574	556	37.66	20.81	0.29	0.45
13	A'	406	393	2.97	2.11	0.22	0.36
14	A'	324	314	3.60	2.39	0.55	0.71
15	A'	269	261	0.21	0.05	0.51	0.67
16	A"	3141	3043	10.37	34.93	0.75	0.86
17	A"	3112	3014	5.13	18.28	0.75	0.86
18	A"	3039	2944	6.83	8.12	0.75	0.86
19	A"	1550	1501	1.04	31.29	0.75	0.86
20	A"	1543	1495	3.11	8.41	0.75	0.86
21	A"	1454	1409	14.12	8.01	0.75	0.86
22	A"	1385	1342	3.74	3.88	0.75	0.86
23	A"	1148	1112	6.45	5.72	0.75	0.86
24	A"	983	953	3.41	0.13	0.75	0.86
25	A"	965	935	0.02	1.48	0.75	0.86
26	A"	305	295	2.40	2.39	0.75	0.86
27	A"	246	238	0.12	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.987	0.983	0.000
C2	0.639	-0.050	0.000
C3	0.639	-0.882	1.279
C4	0.639	-0.882	-1.279
H5	1.415	0.717	0.000
H6	1.571	-1.462	1.328
H7	1.571	-1.462	-1.328
H8	0.574	-0.240	2.163
H9	0.574	-0.240	-2.163
H10	-0.210	-1.574	1.276
H11	-0.210	-1.574	-1.276

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.9266	2.7851	2.7851	2.4166	3.7800	3.7800	2.9350	2.9350	2.9619	2.9619
C2	1.9266		1.5252	1.5252	1.0913	2.1508	2.1508	2.1725	2.1725	2.1610	2.1610
C3	2.7851	1.5252		2.5577	2.1892	1.0995	2.8290	1.0943	3.5019	1.0953	2.7798
C4	2.7851	1.5252	2.5577		2.1892	2.8290	1.0995	3.5019	1.0943	2.7798	1.0953
H5	2.4166	1.0913	2.1892	2.1892		2.5562	2.5562	2.5105	2.5105	3.0848	3.0848
H6	3.7800	2.1508	1.0995	2.8290	2.5562		2.6564	1.7843	3.8310	1.7856	3.1572
H7	3.7800	2.1508	2.8290	1.0995	2.5562	2.6564		3.8310	1.7843	3.1572	1.7856
H8	2.9350	2.1725	1.0943	3.5019	2.5105	1.7843	3.8310		4.3265	1.7834	3.7712
H9	2.9350	2.1725	3.5019	1.0943	2.5105	3.8310	1.7843	4.3265		3.7712	1.7834
H10	2.9619	2.1610	1.0953	2.7798	3.0848	1.7856	3.1572	1.7834	3.7712		2.5521
H11	2.9619	2.1610	2.7798	1.0953	3.0848	3.1572	1.7856	3.7712	1.7834	2.5521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	107.004	Cl1	C2	C4	107.004
Cl1	C3	H5	56.620	C2	C3	H6	108.977
C2	C3	H8	110.997	C2	C3	H10	110.020
C2	C4	H7	108.977	C2	C4	H9	110.997
C2	C4	H11	110.020	C3	C2	C4	113.958
C3	C2	H5	112.523	C4	C2	H5	112.523
H6	C3	H8	108.845	H6	C3	H10	108.890
H7	C4	H9	108.845	H7	C4	H11	108.890
H8	C3	H10	109.074	H9	C4	H11	109.074

All results from a given calculation for CH₃CHClCH₃ (Propane, 2-chloro-)

using model chemistry: TPSSh/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	Cl	-0.086
2	C	-0.409
3	C	-0.564
4	C	-0.564
5	H	0.273
6	H	0.215
7	H	0.215
8	H	0.232
9	H	0.232
10	H	0.228
11	H	0.228

	x	y	z	Total
	2.351	-1.781	0.000	2.950
CHELPG
AIM
ESP

	x	y	z
x	6.500	-1.522	0.000
y	-1.522	5.948	0.000
z	0.000	0.000	5.405

<r²>	123.722
(<r²>)^1/2	11.123

All results from a given calculation for CH3CHClCH3 (Propane, 2-chloro-)

using model chemistry: TPSSh/3-21G

States and conformations

All results from a given calculation for CH₃CHClCH₃ (Propane, 2-chloro-)